2-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propane-1,2-diol

C16H17ClN2O3S — CID 154681302

IUPAC2-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propane-1,2-diol
SMILESCc1c(C(C)(O)CO)sc2c(NCc3ccco3)cc(Cl)nc12
InChIInChI=1S/C16H17ClN2O3S/c1-9-13-14(23-15(9)16(2,21)8-20)11(6-12(17)19-13)18-7-10-4-3-5-22-10/h3-6,20-21H,7-8H2,1-2H3,(H,18,19)
InChIKeyZOVNOZUPXUIDTJ-UHFFFAOYSA-N
MW352.84 g/mol
LogP3.66
Rot. Bonds5

About 2-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propane-1,2-diol

2-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propane-1,2-diol (PubChem CID 154681302) has the molecular formula C16H17ClN2O3S and a molecular weight of 352.84 g/mol. Its IUPAC name is 2-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propane-1,2-diol.

Molecular Properties

Compound Name2-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propane-1,2-diol
PubChem CID154681302
Molecular FormulaC16H17ClN2O3S
Molecular Weight352.84 g/mol
Exact Mass352.06
IUPAC Name2-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propane-1,2-diol
SMILESCc1c(C(C)(O)CO)sc2c(NCc3ccco3)cc(Cl)nc12
InChIInChI=1S/C16H17ClN2O3S/c1-9-13-14(23-15(9)16(2,21)8-20)11(6-12(17)19-13)18-7-10-4-3-5-22-10/h3-6,20-21H,7-8H2,1-2H3,(H,18,19)
InChIKeyZOVNOZUPXUIDTJ-UHFFFAOYSA-N
XLogP3.66
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propane-1,2-diol?
The IUPAC name of 2-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propane-1,2-diol (CID 154681302) is 2-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propane-1,2-diol.
What is the SMILES notation for 2-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propane-1,2-diol?
The canonical SMILES for 2-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propane-1,2-diol is Cc1c(C(C)(O)CO)sc2c(NCc3ccco3)cc(Cl)nc12.
What is the InChIKey of 2-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propane-1,2-diol?
The InChIKey is ZOVNOZUPXUIDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O3S/c1-9-13-14(23-15(9)16(2,21)8-20)11(6-12(17)19-13)18-7-10-4-3-5-22-10/h3-6,20-21H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propane-1,2-diol?
2-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propane-1,2-diol has a molecular weight of 352.84 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propane-1,2-diol is sourced from PubChem (CID 154681302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).